Simulations of Structural Transition of Ti₇₅Al₂₅ under High Pressure

Abstract:

The structural transitions of the rapidly cooled Ti₇₅Al₂₅ under high pressures were studied by using molecular dynamics simulations. This work gives the structural properties, including the potential energy, pair-correlation function, Honeycutt-Andersen (HA) and Voronoi indices, and temperature dependence. Our results indicated that the liquid Ti₇₅Al₂₅ was frozen into glass state at the temperature about 300 K under different pressures during the same quenching processes. With increasing of pressure, the glass transformation temperature (T_g) become high. The icosahedral and defect icosahedral clusters increase as the temperature decreases under different pressures. But the icosahedral cluster increases with the increasing pressure and defect icosahedral clusters keeps invariability at 300 K.

• Periodical: Applied Mechanics and Materials (Volumes 401-403)
• Pages: 708-712
• DOI: https://doi.org/10.4028/www.scientific.net/AMM.401-403.708
• Online since: September 2013
• Authors: Jian Hong Xia, Xue Mei Gao, Zheng Fu Cheng, Xu Yang Xiao
• Keywords: Metallic Glass, Molecular Dynamics (MD) Simulation, Structural Transition

References

[1] A. Inoue, Prog. Mater. Sci. 43 (1998) 365.

[2] J. Millett, G. T. R. Gray III, and N. Bourne, J. Appl. Phys. 88 (2000) 3290.

[3] G. Sauthoff, Intermetallics, 8 (2000) 1101.

[4] V. A. Luchnikov, N. N. Medvedev, Yu. I. Naberukhin, and V. N. Novikov, Phys. Rev. B 51 (1995) 15569.

[5] Z. D. Sha, Y. P. Feng, and Y. Li, Appl. Phys. Lett. 96 (2010) 061903.

[6] Z. D. Sha, R. Q. Wu, Y. H. Lu, L. Shen, M. Yang, Y. Q. Cai, Y. P. Feng, and Y. Li, J. Appl. Phys. 105 (2009) 043521.

[7] H. L. Peng, M. Z. Li, W. H. Wang, C. Z. Wang and K. M. Ho, Appl. Phys. Lett 96 (2010) 021901.

[8] W.H. Wang, T. Okada, P. Wen, X.L. Wang, M.X. Pan, D.Q. Zhao, W. Utsumi, Phys. Rev. B 68 (2003)184105.

[9] Y. Zhang, L. Wang, W. Wang, X. Liu, X. Tian, P. Zhang, Phys. Lett. A 320 (2004) 452.

[10] S. Kazanc, Phys. Lett. A 365 (2007) 473.

[11] [S. Kazanc, F.A. Celik, A.K. Yildiz, S. Ozgen, Comput. Mater. Sci. 40 (2007) 179.

[12] L. Qi, L.F. Dong, S.L. Zhang, X.B. Chen, R.P. Liu, P.K. Liaw, Phys. Lett. A 372 (2008) 708.

[13] B. J. Yang, J. H. Yao, J. Zhang, H. W. Yang, J. Q. Wang, and E. Ma, Scripta Mater. 61 (2009) 423.

[14] L. C. Zhuo, S. J. Pang, H. Wang, and T. Zhang, Chin. Phys. Lett. 26 (2009) 066402.

[15] N. Mattern, A. Schöps, U. Kühn, J. Acker, O. Khvostikova, and J. Eckert, Non-Cryst. Solids 354 (2008) 1054.

DOI: 10.1016/j.jnoncrysol.2007.08.035

[16] G. Duan, D. H. Xu, Q. Zhang, G. Y. Zhang, T. Cagin, W. L. Johnson, and W. A. Goddard, Phys. Rev. B 71 (2005) 224208.

[17] M. S. Daw, and M. I. Baskes, Phys. Rev. Lett. 50 (1983) 1285.

[18] M. S. Daw, S. M. Foiles and M. I. Baskes, Mater. Sci. Rep. 9 (1993) 251.

[19] R. R. Zope and Y. Mishin, Phys. Rev. B 68 (2003) 024102.

[20] D. Honeycutt and H. C. Andersen, J. Phys. Chem. 91 (1987) 4950.

[21] Pei Q X, Lu C, and Lee H P. J. Phys. Condens. Matter 2005 17 1493.

[22] R. R. Zope and Y. Mishin, Phys. Rev. B 68 (2003) 024102.

[23] G. Shao, J. Appl. Phys. 88 (2000) 4443.

[24] A. Inoue, Acta Mater. 48 (2000) 279.

[25] K. F. Kelton, A. K. Gangopadhyay, T. H. Kim, and G. W. Lee, J. Non-Cryst. Solids 352 (2006)5318.

[26] G. W. Lee, A. K. Gangopadhyay, K. F. Kelton, R. W. Hyers, T. J. Rathz, J. R. Rogers, and D. S. Robinson, Phys. Rev. Lett. 93 (2004) 037802.